3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Base Information

• Chemical Name: 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
• CAS No.: 941575-71-9
• Molecular Formula: C₂₁H₁₃BrN₂O₃
• Molecular Weight: 421.25
• European Community (EC) Number: 804-362-8
• ChEMBL ID: CHEMBL489422
• Nikkaji Number: J3.272.910J
• Pharos Ligand ID: W2WVKP3QYD83
• Mol file: 941575-71-9.mol

Synonyms:bip-135;941575-71-9;3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione;3-(5-Bromo-1-methyl-1H-indol-3-yl)-4-(benzofuran-3-yl)pyrrole-2,5-dione;CHEMBL489422;QKQJCKAXFJBYKJ-UHFFFAOYSA-N;SCHEMBL3135596;BDBM50267605;AKOS016362524;NCGC00485036-01;MS-27393;BIP-135, >=95% (HPLC);HY-111055;CS-0034084;F82200;3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione;3-Benzofuran-3-yl-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Chemical Property of 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Chemical Property:

• Storage Temp.: room temp
• Solubility.: DMSO: ≥15mg/mL
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 420.01095
• Heavy Atom Count: 27
• Complexity: 693

Purity/Quality:

97% ^*data from raw suppliers

3-(5-Bromo-1-methyl-1H-indol-3-yl)-4-(benzofuran-3-yl)pyrrole-2,5-dione ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

Useful:

• Canonical SMILES: CN1C=C(C2=C1C=CC(=C2)Br)C3=C(C(=O)NC3=O)C4=COC5=CC=CC=C54
• Uses: Acts as a potent GSK-3 inhibitor which leads to therapeutic treatment of spinal muscular atrophy.

Technology Process of 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

There total 8 articles about 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 45.0%

2-(benzofuran-3-yl)acetamide (187804-19-9) + (5-bromo-1-methyl-1H-indol-3-yl)-oxo-acetic acid ethyl ester (25055-67-8) → 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione (941575-71-9)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 20 ℃;

DOI:10.1021/ja068969w

Reference yield:

(5-bromo-1-methyl-1H-indol-3-yl)-oxo-acetyl chloride (143137-54-6) → 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione (941575-71-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.92 g / diethyl ether; tetrahydrofuran; ethanol / -60 - 20 °C

2: 45 percent / t-BuOK / tetrahydrofuran / 20 °C

With potassium tert-butylate; In tetrahydrofuran; diethyl ether; ethanol;

DOI:10.1021/ja068969w

Reference yield:

5-bromo-1H-indole (10075-50-0) → 3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione (941575-71-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: NaH / dimethylformamide / cooling

1.2: dimethylformamide / 6 h / 20 °C

2.1: diethyl ether; tetrahydrofuran / 0 - 20 °C

3.1: 2.92 g / diethyl ether; tetrahydrofuran; ethanol / -60 - 20 °C

4.1: 45 percent / t-BuOK / tetrahydrofuran / 20 °C

With potassium tert-butylate; sodium hydride; In tetrahydrofuran; diethyl ether; ethanol; N,N-dimethyl-formamide;

DOI:10.1021/ja068969w

upstream raw materials:

2-(benzofuran-3-yl)acetamide

(5-bromo-1-methyl-1H-indol-3-yl)-oxo-acetic acid ethyl ester

(5-bromo-1-methyl-1H-indol-3-yl)-oxo-acetyl chloride

5-bromo-1H-indole

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